Excited State Properties Of Liquid Water.
V. Garbuio, M. Cascella, O. Pulci
Published 2009 · Medicine, Physics
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In this paper, we give an overview of the state of the art in calculations of the electronic band structure and absorption spectra of water. After an introduction to the main theoretical and computational schemes used, we present results for the electronic and optical excitations of water. We focus mainly on liquid water, but spectroscopic properties of ice and vapor phase are also described. The applicability and the accuracy of first-principles methods are discussed, and results are critically presented.
This paper references
Ab initiocalculation of the exchange-correlation kernel in extended systems
Gianni Adragna (2003)
Linear response properties of liquid water calculated using CC2 and CCSD within different molecular mechanics methods
Anders Osted (2004)
Molecular-dynamics study of photodissociation of water in crystalline and amorphous ices.
S. Andersson (2006)
Comparison of coupled‐cluster methods which include the effects of connected triple excitations
G. Scuseria (1990)
"Ab initio" liquid water
K. Laasonen (1993)
Isotopic effects on the electronic properties of H2O and D2O in the vacuum uv
J. M. Heller (1977)
The first absorption band for H2O: Interpretation of the absorption spectrum using time dependent pictures
N. Henriksen (1988)
A simple model of solvation within the molecular orbital theory
J. O. Noell (1975)
Self-Consistent Equations Including Exchange and Correlation Effects
W. Kohn (1965)
Parameter-free calculation of response functions in time-dependent density-functional theory.
F. Sottile (2003)
Excited electronic states of small water clusters.
D. Chipman (2005)
The Wave Mechanics of an Atom with a Non-Coulomb Central Field. Part I. Theory and Methods
D. R. Hartree (1928)
Obtaining a gradient-corrected kinetic-energy functional from the Perdew-Wang exchange functional.
The ultraviolet absorption spectrum of liquid water
T. I. Quickenden (1980)
Collective oscillation in liquid water
J. M. Heller (1974)
Dipole and quadrupole moments of liquid water calculated within the coupled cluster/molecular mechanics method
J. Kongsted (2002)
Thermal versus electronic broadening in the density of states of liquid water
P. Hunt (2003)
Diffraction and IR/Raman data do not prove tetrahedral water.
Mikael Leetmaa (2008)
Density-Functional Theory for Time-Dependent Systems
Erich Runge (1984)
QUANTUM THEORY OF MANY-PARTICLE SYSTEMS.
P. Loewdin (1969)
Generalized Gradient Approximation Made Simple.
Energy Bands in Cubic Ice. Ab Initio Calculation Using the Method of Linear Combination of Molecular Orbitals
Lorenzo Resca (1977)
Library of dispersion-corrected atom-centered potentials for generalized gradient approximation functionals : Elements H, C, N, O, He, Ne, Ar, and Kr
I. Lin (2007)
Waveguide terahertz time-domain spectroscopy of nanometer water layers.
Jiangquan Zhang (2004)
Näherungsmethode zur Lösung des quantenmechanischen Mehrkörperproblems
V. V. Fock (1930)
Electron propagator study of the excitation spectrum of the solvated hydronium radical
F. Muguet (1996)
The two‐determinant coupled‐cluster method for electric properties of excited electronic states: The lowest 1B1 and 3B1 states of the water molecule
A. Balková (1993)
MOLECULAR RESPONSE METHOD FOR SOLVATED MOLECULES IN NONEQUILIBRIUM SOLVATION
K. Mikkelsen (1996)
Structural, electronic, and bonding properties of liquid water from first principles
P. L. Silvestrelli (1999)
Electronic excitations: density-functional versus many-body Green's-function approaches
G. Onida (2002)
Low-energy electron-energy-loss spectroscopy of amorphous ice: Electronic excitations.
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions.
Y. Zhao (2006)
Rydberg series in the absorption spectra of H2O and D2O in the vacuum ultraviolet
P. Guertler (1977)
Density Functional Theory
E. Gross (1990)
A Hybrid Density Functional-Classical Molecular Dynamics Simulation of a Water Molecule in Liquid Water
I. Tuñón (1995)
Liquid water as a lone‐pair amorphous semiconductor
F. Williams (1976)
Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme.
A. Warshel (1976)
A new reactive potential for the molecular dynamics simulation of liquid water
D. Hofmann (2007)
X-ray absorption spectra of water from first principles calculations.
D. Prendergast (2006)
Effects of Electron-Electron and Electron-Phonon Interactions on the One-Electron States of Solids
L. Hedin (1970)
The dipole moment of water. I. Dipole moments and hyperfine properties of H2O and HDO in the ground and excited vibrational states
S. L. Shostak (1991)
Theory of nonuniform electronic systems. I. Analysis of the gradient approximation and a generalization that works
D. Langreth (1980)
Electronic density response of liquid water using time-dependent density functional theory
I. Tavernelli (2006)
Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics.
C. Cramer (1999)
Time-dependent density-functional determination of arbitrary singlet and triplet excited-state potential energy surfaces: Application to the water molecule
Zheng-Li Cai (2000)
The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water.
J. VandeVondele (2005)
Self‐consistent reaction field calculations of photoelectron binding energies for solvated molecules
C. Medina-Llanos (1989)
Calculation of near-edge x-ray-absorption fine structure at finite temperatures: spectral signatures of hydrogen bond breaking in liquid water.
Balázs Hetényi (2004)
Superlattices of Platinum and Palladium Nanoparticles
J. Martin (2000)
X-ray absorption spectra of hexagonal ice and liquid water by all-electron Gaussian and augmented plane wave calculations.
M. Iannuzzi (2008)
Electronic Structures of Water and Ice
Takashi Shibaguchi (1977)
Polarizable point‐charge model for water: Results under normal and extreme conditions
I. M. Svishchev (1996)
Real-space pseudopotential calculations of the ground-state and excited-state properties of the water molecule
M. Puerto (2005)
Comparison of frozen-density embedding and discrete reaction field solvent models for molecular properties.
C. Jacob (2006)
Balabin I A and Beratan D
J Lin (2005)
A multiconfiguration self‐consistent reaction field response method
K. Mikkelsen (1994)
Erratum: Van der Waals Density Functional for General Geometries [Phys. Rev. Lett. 92, 246401 (2004)]
M. Dion (2005)
Theoretical characterisation of the electronic excitation in liquid water.
M. Aschi (2005)
Coupled Cluster/Molecular Mechanics Method: Implementation and Application to Liquid Water
J. Kongsted (2003)
ISOMERIZATION, MELTING, AND POLARITY OF MODEL WATER CLUSTERS : (H2O)6 AND (H2O)8
J. Rodriguez (1999)
W Ching (1989)
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density.
Density-functional exchange-energy approximation with correct asymptotic behavior.
Optical Measurements of Liquid Water in the Vacuum Ultraviolet
L. R. Painter (1969)
Hydrogen bonding between the water molecule and the hydroxyl radical (H2O⋅HO): The global minimum
Y. Xie (1993)
Descriptions of exchange and correlation effects in inhomogeneous electron systems
O. Gunnarsson (1979)
A discrete solvent reaction field model for calculating molecular linear response properties in solution
L. Jensen (2003)
A semiempirical quantum polarization model for water
D. Borgis (1995)
Density‐functional thermochemistry. III. The role of exact exchange
Axel D. Becke (1993)
Efficient approach to time-dependent density-functional perturbation theory for optical spectroscopy.
B. Walker (2006)
A discrete solvent reaction field model for calculating frequency-dependent hyperpolarizabilities of molecules in solution
L. Jensen (2003)
Accurate structures and binding energies for small water clusters: The water trimer
I. Nielsen (1999)
Photodissociation of water in crystalline ice: A molecular dynamics study
S. Andersson (2005)
The lowest 2A' excited state of the water-hydroxyl complex.
T. Crawford (2006)
First-principles molecular-dynamics simulations of a hydrated electron in normal and supercritical water.
M. Boero (2003)
Adv . Quantum Chem
O RoosB (1999)
A semiempirical tight-binding calculation of the dielectric response function of water
Marco Zaider (1989)
Site–site pair correlation functions of water from 25 to 400 °C: Revised analysis of new and old diffraction data
A. Soper (1997)
On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: benchmarks approaching the complete basis set limit.
B. Santra (2007)
Search for the plasmon in condensed water
C. Wilson (2001)
Energetics of Hydrogen Bond Network Rearrangements in Liquid Water
J. D. Smith (2004)
The Configuration Interaction Method: Advances in Highly Correlated Approaches
C. Sherrill (1999)
Zur Quantentheorie der Molekeln
M. Born (1924)
Vacuum‐Ultraviolet Study of Liquid H2O and D2O
R. Verrall (1969)
Dipole moment of water from Stark measurements of H2O, HDO, and D2O
S. A. Clough (1973)
New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem
L. Hedin (1965)
Adapting gas-phase electron scattering R -matrix calculations to a condensed-matter environment
L. Caron (2007)
Ultraviolet Spectroscopy of Large Water Clusters: Model and Calculations for (H2O)n for n = 8, 11, 20, 40, and 50
Y. Miller (2004)
Dynamical fluctuating charge force fields: Application to liquid water
S. W. Rick (1994)
Calculations on the electronic spectrum of water
R. Buenker (1974)
A Hamiltonian electrostatic coupling scheme for hybrid Car-Parrinello molecular dynamics simulations
A. Laio (2002)
Absorption Spectra of Solid Methane, Ammonia, and Ice in the Vacuum Ultraviolet
K. Dressler (1960)
Hydrated hydronium: a cluster model of the solvated electron?
A. L. Sobolewski (2002)
Van der Waals interactions in DFT made easy by Wannier functions.
P. L. Silvestrelli (2008)
KEY CONCEPTS IN TIME-DEPENDENT DENSITY-FUNCTIONAL THEORY
R. Leeuwen (2001)
Resolving the optical spectrum of water: coordination and electrostatic effects.
A. Hermann (2008)
Ching, Huang, and Xu reply.
Vacuum UV Absorption Spectra of Liquid Water and Ice
R. Onaka (1968)
Photochemistry of water: the (H2O)5 cluster.
A. L. Sobolewski (2005)
Are recent water models obtained by fitting diffraction data consistent with infrared/Raman and x-ray absorption spectra?
Mikael Leetmaa (2006)
On apparent contradictions in some photophysical properties of liquid water
A. Bernas (1998)
Half or full core hole in density functional theory X-ray absorption spectrum calculations of water?
M. Cavalleri (2005)
Tetrahedral structure or chains for liquid water.
T. Head-Gordon (2006)
Small Clusters of Water Molecules Using Density Functional Theory
D. Estrin (1996)
The electronic spectrum of water in the discrete and continuum regions. Absolute optical oscillator strengths for photoabsorption (6–200 eV)
W. Chan (1993)
Experimental evidence to Rydbergization of antibonding molecular orbitals
M. Chergui (1994)
Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation.
Absorption by dissociative continua in condensed matter: H2O in rare gas and ice matrices
M. Chergui (1994)
Refractive indices of water and ice in the 0.65- to 2.5-µm spectral range.
L. Kou (1993)
A discrete solvent reaction field model within density functional theory
L. Jensen (2003)
Introduction to Computational Chemistry
F. Jensen (1998)
Introduction to Computational Chemistry (New York: Wiley
F Jensen (1999)
Towards an assessment of the accuracy of density functional theory for first principles simulations of water.
J. Grossman (2004)
Optical and Dielectric Properties of Water in the Vacuum Ultraviolet
G. Kerr (1972)
Dispersion energy constants C 6(A, B), dipole oscillator strength sums and refractivities for Li, N, O, H2, N2, O2, NH3, H2O, NO and N2O
G. D. Zeiss (1977)
Static hyperpolarizability of the water dimer and the interaction hyperpolarizability of two water molecules
G. Maroulis (2000)
X-Ray Absorption Spectrum of Liquid Water From Molecular Dynamics Simulations: Asymmetric Model
M. Odelius (2006)
Linear response functions for coupled cluster/molecular mechanics including polarization interactions
J. Kongsted (2003)
Water hexamer clusters: Structures, energies, and predicted mid-infrared spectra
M. Losada (2002)
A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations
M. Field (1990)
Bound excitons in time-dependent density-functional theory: optical and energy-loss spectra.
A. Marini (2003)
Dielectric properties of ice and liquid water from first-principles calculations.
Deyu Lu (2008)
Dynamic polarizability, dispersion coefficient C6 and dispersion energy in the effective fragment potential method
I. Adamović (2005)
Interactions of H2O molecules in ice II. Interaction energies of H2O molecules in ice
C. Coulson (1966)
Infrared measurements and calculations on H2O.HO.
P. D. Cooper (2003)
Spectroscopic implications of partially quenched orbital angular momentum in the OH-water complex.
M. Marshall (2005)
Dynamical effects on vibrational and electronic spectra of hydroperoxyl radical water clusters.
S. S. Iyengar (2005)
Quantum mechanical continuum solvation models.
J. Tomasi (2005)
Molecular dynamics simulation of liquid water: hybrid density functionals.
T. Todorova (2006)
OPTICAL SPECTRA OF LIQUID WATER IN VACUUM UV REGION BY MEANS OF INELASTIC X-RAY SCATTERING SPECTROSCOPY
H. Hayashi (1998)
The complete optical spectrum of liquid water measured by inelastic x-ray scattering.
H. Hayashi (2000)
On the Photoabsorption Spectroscopy of Water
B. Bursulaya (2000)
Quantum Monte Carlo simulation of intermolecular excited vibrational states in the cage water hexamer
M. W. Severson (1999)
The Water Dipole Moment in Water Clusters
J. Gregory (1997)
Nonlinear optical response properties of molecules in condensed phases using the coupled cluster/dielectric continuum or molecular mechanics methods
J. Kongsted (2003)
Model dielectric function for semiconductors.
The missing term in effective pair potentials
H. Berendsen (1987)
Structures and vibrational spectra of water clusters in the self‐consistent‐field approximation
R. Knochenmuss (1992)
Linear response functions for a vibrational configuration interaction state.
O. Christiansen (2006)
The Nature of Aqueous Tunneling Pathways Between Electron-Transfer Proteins
J. Lin (2005)
Ab-initio calculations of low-lying excited states of water clusters (H2O)n, n = 2-6
N. Zvereva (1997)
A theoretical study of the electronic spectrum of water
O. Christiansen (2000)
Dispersion of the Verdet constant of water: A band model interpretation
W. Grevendonk (1984)
High resolution X-ray emission spectroscopy of liquid water : The observation of two structural motifs
T. Tokushima (2008)
On the electronic structure of liquid water: Facts and reflections
A. Bernas (1997)
The electronic structure of liquid water within density-functional theory.
D. Prendergast (2005)
Solvent effects on the n-->pi* electronic transition in formaldehyde: a combined coupled cluster/molecular dynamics study.
J. Kongsted (2004)
The Structure of the First Coordination Shell in Liquid Water
Ph Wernet (2004)
Linear response properties for solvated molecules described by a combined multiconfigurational self-consistent-field/molecular mechanics model
Tina D. Poulsen (2002)
Optical absorption of water: coulomb effects versus hydrogen bonding.
P. H. Hahn (2005)
THE INHOMOGENEOUS ELECTRON GAS.
P. Hohenberg (1964)
Measurements of nonlinear optical polarizabilities for twelve small molecules
J. Ward (1979)
Molecular electronic excitations calculated from a solid-state approach: Methodology and numerics
P. H. Hahn (2005)
Density Functional Theory (New York: Springer
K UGrossE (1996)
Electron inelastic-scattering cross sections in liquid water
Michael Dingfelder (1999)
The multipole polarizabilities and hyperpolarizabilities of the water molecule in liquid state: an ab initio study
A. Gubskaya (2001)
Photodissociation dynamics of H2O and D2O in the first absorption band: A complete abinitio treatment
V. Engel (1988)
Consequences of chain networks on thermodynamic, dielectric and structural properties for liquid water.
T. Head-Gordon (2007)
Molecular electric properties of liquid water calculated using the combined coupled cluster/molecular mechanics method
J. Kongsted (2003)
Second harmonic generation second hyperpolarizability of water calculated using the combined coupled cluster dielectric continuum or different molecular mechanics methods.
J. Kongsted (2004)
Optical Spectra of Hexagonal Ice
M. Seki (1981)
The water-hydroxyl radical complex: A matrix isolation study.
A. Engdahl (2003)
Theoretical Characterization of the Structures and Vibrational Spectra of Benzene−(H2O)n (n = 1−3) Clusters
Sharon Yee Fredericks and (1996)
Lecture Notes in Quantum Chemistry (New York: Springer
B ORoos (1992)
Optical constants of ice from the ultraviolet to the microwave.
S. Warren (1984)
A comparison of molecular hyperpolarizabilities from gas and liquid phase measurements
P. Kaatz (1998)
Ultraviolet spectroscopy of water clusters: Excited electronic states and absorption line shapes of (H2O)n, n=2–6
J. Harvey (1998)
Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew.
H. Horn (2004)
Efficient ab initio calculations of bound and continuum excitons in the absorption spectra of semico
F. Sottile (2007)
Far-ultraviolet spectrum of ice
A. Minton (1971)
Temperature dependence of absorption cross-section of H2O, HOD, and D2O in the spectral region 140–193nm
Chao-Yu Chung (2001)
Ab initio studies of the conformations of water hexamer: modelling the penta-coordinated hydrogen-bonded pattern in liquid water
E. Kryachko (1999)
Many-body perturbation theory combined with time dependent DFT: A new method for the calculation of the dielectric function of solids
R. Sole (2005)
Basics of TDDFT
E. Gross (2006)
Ab initio studies of cyclic water clusters (H2O)n, n=1–6. III. Comparison of density functional with MP2 results
S. Xantheas (1995)
Excitonic effects in solids described by time-dependent density-functional theory.
L. Reining (2002)
Statistical mechanically averaged molecular properties of liquid water calculated using the combined coupled cluster/molecular dynamics method.
Anders Osted (2006)
The H3O Rydberg radical
M. Luo (1999)
A simulation study of the optical Kerr effect in liquid water.
M. T. Sonoda (2005)
Optical saturation driven by exciton confinement in molecular chains: a time-dependent density-functional theory approach.
Daniele Varsano (2008)
Effects on hyperpolarizabilities of molecular interactions in associating liquid mixtures
B. Levine (1976)
Optimization of effective atom centered potentials for london dispersion forces in density functional theory.
O. A. von Lilienfeld (2004)
High-level ab initio studies of the electronic excited states of the hydroxyl radical and water-hydroxyl complex.
Daniel P Schofield (2004)
Determinant based configuration interaction algorithms for complete and restricted configuration interaction spaces
J. Olsen (1988)
Hydrogen atom formation from the photodissociation of water ice at 193 nm.
A. Yabushita (2004)
Density functional for spectroscopy: no long-range self-interaction error, good performance for Rydberg and charge-transfer states, and better performance on average than B3LYP for ground states.
Y. Zhao (2006)
Calculation of ab initio dynamic hyperpolarizabilities of polymers
P. Otto (1999)
Generalized molecular mechanics including quantum electronic structure variation of polar solvents. II. A molecular dynamics simulation study of water
B. Bursulaya (1998)
Ab initio studies of cyclic water clusters (H2O)n, n=1–6. I. Optimal structures and vibrational spectra
S. Xantheas (1993)
Complete active space self-consistent field and multireference configuration interaction studies of the differences between the low-lying excited states of HO2 and HO2–H2O
S. Aloisio (1999)
Multipole moments of water molecules in clusters and ice Ih from first principles calculations
E. Batista (1999)
On the Monomer Concentration in Liquid Water
D. P. Stevenson (1965)
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation.
ELECTRON IMPACT EXCITATION OF WATER
L. A. Morgan (1998)
Ab initio molecular dynamics simulation of liquid water: Comparison of three gradient‐corrected density functionals
M. Sprik (1996)
Electronic States and Optical Properties in Cubic Ice
G. P. Parravicini (1973)
Ab initio calculation of optical spectra of liquids: many-body effects in the electronic excitations of water.
V. Garbuio (2006)
van der Waals density functional for general geometries.
M. Dion (2004)
Ab initio investigation of the structure and spectroscopy of hydronium-water clusters
and Andrzej L. Sobolewski (2002)
Calculation of refractive indices and third-harmonic generation susceptibilities of liquid benzene and water: Comparison of continuum and discrete local-field theories
H. Reis (2001)
Structures, energies, vibrational spectra, and electronic properties of water monomer to decamer
H. M. Lee (2000)
Theoretical Study of Structure and Spectra of Cage Clusters (H2O)n,n= 7-10
J. Sadlej (1999)
This paper is referenced by
The effect of metal cations on the nature of the first electronic transition of liquid water as studied by attenuated total reflection far-ultraviolet spectroscopy.
T. Goto (2012)
Bio-rescue of marine environments: On the track of microbially-based metal/metalloid remediation.
C. Marques (2016)
Influences of donor/acceptor ratio on the optical and electrical properties of the D/A alternating model oligomers: A density functional theory study.
Hao Zheng (2018)
Excited state properties of formamide in water solution: an ab initio study.
V. Garbuio (2012)
Simulations of light induced processes in water based on ab initio path integrals molecular dynamics. I. Photoabsorption.
O. Svoboda (2011)
Intramolecular charge-transfer state of carotenoids siphonaxanthin and siphonein: function of non-conjugated acyl-oxy group
Hristina Staleva-Musto (2019)
Radiation track, DNA damage and response-a review.
H. Nikjoo (2016)
Solute-Solvent Charge-Transfer Excitations and Optical Absorption of Hydrated Hydroxide from Time-Dependent Density-Functional Theory.
Daniel Opalka (2014)
Quasiparticle interfacial level alignment of highly hybridized frontier levels: H2O on TiO2(110).
Annapaola Migani (2015)
Statistical average of model orbital potentials for extended systems: Calculation of the optical absorption spectrum of liquid water
L. Bernasconi (2010)
The effects of halide anions on the dielectric response of potassium halide solutions in visible, UV and far UV region.
F. M. Shagieva (2013)
On Electrochemical Managing the Properties of Aqueous Coolant
Ultrafast photo-excitation dynamics in isolated, neutral water clusters.
H. T. Liu (2011)
Computational Chemistry Strategies Tackling Function and Inhibition of Pharmaceutically Relevant Targets
M. Cascella (2015)
An emperical study of diffusion: The role of particle size, particle shape, gravity, and edge effects
Alexis V. Knaub (2010)
TDDFT study of excitation of water molecules with short laser pulses
Wang Zhi-ping (2013)
Interactions between the Orange Carotenoid Protein and the phycobilisomes in cyanobacterial photoprotection
D. Jallet (2013)
On Electrochemical Managing the Properties of Aqueous Coolant
Schröder Alexander (2017)
GW and Bethe-Salpeter study of small water clusters.
X. Blase (2016)
Photochemistry of the water dimer: time-dependent quantum wave-packet description of the dynamics at the S1-S0 conical intersection.
Bartosz Chmura (2009)
Excited state polarizabilities of methanol clusters.
Kartick Gupta (2010)
Avalanches in Slowly Sheared Disordered Materials
Karin A. Dahmen (2015)
Vacuum ultraviolet spectroscopy of the lowest-lying electronic state in subcritical and supercritical water
Timothy W Marin (2017)
Proton disorder in cubic ice: Effect on the electronic and optical properties.
V. Garbuio (2015)
At the crossroad of photochemistry and radiation chemistry: formation of hydroxyl radicals in diluted aqueous solutions exposed to ultraviolet radiation.
Kateřina Tomanová (2017)
Electrochemical View of the Band Gap of Liquid Water for Any Solution
A. Shimkevich (2014)
Insights into the ultraviolet spectrum of liquid water from model calculations: the different roles of donor and acceptor hydrogen bonds in water pentamers.
P. Cabral do Couto (2012)